1-isocyanato-2-(isocyanatomethyl)heptane

C10H16N2O2 — CID 159176194

IUPAC1-isocyanato-2-(isocyanatomethyl)heptane
SMILESCCCCCC(CN=C=O)CN=C=O
InChIInChI=1S/C10H16N2O2/c1-2-3-4-5-10(6-11-8-13)7-12-9-14/h10H,2-7H2,1H3
InChIKeyKMHSXNZVXLIIML-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.85
Rot. Bonds8

About 1-isocyanato-2-(isocyanatomethyl)heptane

1-isocyanato-2-(isocyanatomethyl)heptane (PubChem CID 159176194) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 1-isocyanato-2-(isocyanatomethyl)heptane.

Molecular Properties

Compound Name1-isocyanato-2-(isocyanatomethyl)heptane
PubChem CID159176194
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name1-isocyanato-2-(isocyanatomethyl)heptane
SMILESCCCCCC(CN=C=O)CN=C=O
InChIInChI=1S/C10H16N2O2/c1-2-3-4-5-10(6-11-8-13)7-12-9-14/h10H,2-7H2,1H3
InChIKeyKMHSXNZVXLIIML-UHFFFAOYSA-N
XLogP1.85
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1,8-diisocyanato-4-(isocyanatomethyl)octane;1-isocyanatononane
CID 18694582
1-isocyanato-2-(isocyanatomethyl)pentane
CID 89070001
4-(isocyanatomethyl)octane;isocyanic acid
CID 172743047
1-isocyanato-4-(isocyanatomethyl)heptane
CID 141070671
7-ethyl-1-isocyanato-11-(isocyanatomethyl)tridecane
CID 150454558
5-(3-isocyanatopropoxymethyl)undecane
CID 88802607
2-pentyloctane-1-thiol
CID 170312154
9-(nitrosomethyl)icosane
CID 122613192
7-(nitrosomethyl)pentadecane
CID 54309093
1-isocyanatodotriacontane
CID 87857577
11-pentylheptacosane
CID 91575569
23-pentyloctatetracontane
CID 90998666

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-2-(isocyanatomethyl)heptane?
The IUPAC name of 1-isocyanato-2-(isocyanatomethyl)heptane (CID 159176194) is 1-isocyanato-2-(isocyanatomethyl)heptane.
What is the SMILES notation for 1-isocyanato-2-(isocyanatomethyl)heptane?
The canonical SMILES for 1-isocyanato-2-(isocyanatomethyl)heptane is CCCCCC(CN=C=O)CN=C=O.
What is the InChIKey of 1-isocyanato-2-(isocyanatomethyl)heptane?
The InChIKey is KMHSXNZVXLIIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-2-3-4-5-10(6-11-8-13)7-12-9-14/h10H,2-7H2,1H3.
What are the key properties of 1-isocyanato-2-(isocyanatomethyl)heptane?
1-isocyanato-2-(isocyanatomethyl)heptane has a molecular weight of 196.25 g/mol, XLogP of 1.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-2-(isocyanatomethyl)heptane is sourced from PubChem (CID 159176194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).